EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:00:50 REMARK 6 MODELLER OBJECTIVE FUNCTION: 106.9588 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 53.846 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1770.62610 REMARK 6 GA341 score: 1.00000 REMARK 6 Normalized DOPE score: -1.44295 REMARK 6 TEMPLATE: 2i13A02 78:A - 103:A MODELS 1: - 26: AT 53.8% ATOM 1 N PHE 77 -9.918 43.591 58.789 1.00 43.56 N ATOM 2 CA PHE 77 -11.374 43.322 58.916 1.00 43.56 C ATOM 3 CB PHE 77 -11.898 42.493 57.731 1.00 43.56 C ATOM 4 CG PHE 77 -11.812 43.345 56.516 1.00 43.56 C ATOM 5 CD1 PHE 77 -12.797 44.265 56.235 1.00 43.56 C ATOM 6 CD2 PHE 77 -10.743 43.226 55.657 1.00 43.56 C ATOM 7 CE1 PHE 77 -12.716 45.051 55.111 1.00 43.56 C ATOM 8 CE2 PHE 77 -10.657 44.011 54.531 1.00 43.56 C ATOM 9 CZ PHE 77 -11.645 44.926 54.261 1.00 43.56 C ATOM 10 C PHE 77 -11.692 42.555 60.152 1.00 43.56 C ATOM 11 O PHE 77 -11.057 41.541 60.440 1.00 43.56 O ATOM 12 N SER 78 -12.705 43.021 60.910 1.00 27.17 N ATOM 13 CA SER 78 -13.069 42.341 62.117 1.00 27.17 C ATOM 14 CB SER 78 -13.124 43.256 63.349 1.00 27.17 C ATOM 15 OG SER 78 -11.823 43.744 63.639 1.00 27.17 O ATOM 16 C SER 78 -14.435 41.762 61.934 1.00 27.17 C ATOM 17 O SER 78 -15.297 42.348 61.279 1.00 27.17 O ATOM 18 N CYS 79 -14.650 40.561 62.503 1.00 37.69 N ATOM 19 CA CYS 79 -15.924 39.915 62.387 1.00 37.69 C ATOM 20 CB CYS 79 -15.850 38.393 62.582 1.00 37.69 C ATOM 21 SG CYS 79 -17.469 37.582 62.407 1.00 37.69 S ATOM 22 C CYS 79 -16.835 40.482 63.430 1.00 37.69 C ATOM 23 O CYS 79 -16.462 40.640 64.591 1.00 37.69 O ATOM 24 N LYS 80 -18.076 40.811 63.030 1.00133.54 N ATOM 25 CA LYS 80 -18.986 41.411 63.958 1.00133.54 C ATOM 26 CB LYS 80 -20.286 41.912 63.303 1.00133.54 C ATOM 27 CG LYS 80 -21.083 42.856 64.209 1.00133.54 C ATOM 28 CD LYS 80 -20.320 44.143 64.537 1.00133.54 C ATOM 29 CE LYS 80 -21.132 45.211 65.280 1.00133.54 C ATOM 30 NZ LYS 80 -21.891 46.042 64.315 1.00133.54 N ATOM 31 C LYS 80 -19.354 40.440 65.037 1.00133.54 C ATOM 32 O LYS 80 -19.455 40.819 66.204 1.00133.54 O ATOM 33 N GLN 81 -19.602 39.161 64.688 1.00 85.66 N ATOM 34 CA GLN 81 -20.060 38.315 65.752 1.00 85.66 C ATOM 35 CB GLN 81 -20.543 36.925 65.310 1.00 85.66 C ATOM 36 CG GLN 81 -20.998 36.108 66.524 1.00 85.66 C ATOM 37 CD GLN 81 -21.109 34.639 66.149 1.00 85.66 C ATOM 38 OE1 GLN 81 -21.559 34.288 65.060 1.00 85.66 O ATOM 39 NE2 GLN 81 -20.672 33.754 67.087 1.00 85.66 N ATOM 40 C GLN 81 -19.008 38.046 66.783 1.00 85.66 C ATOM 41 O GLN 81 -19.197 38.359 67.957 1.00 85.66 O ATOM 42 N CYS 82 -17.883 37.431 66.363 1.00 68.89 N ATOM 43 CA CYS 82 -16.817 37.016 67.241 1.00 68.89 C ATOM 44 CB CYS 82 -15.969 35.889 66.627 1.00 68.89 C ATOM 45 SG CYS 82 -15.245 36.350 65.029 1.00 68.89 S ATOM 46 C CYS 82 -15.915 38.133 67.673 1.00 68.89 C ATOM 47 O CYS 82 -15.503 38.190 68.829 1.00 68.89 O ATOM 48 N GLY 83 -15.585 39.063 66.759 1.00 24.73 N ATOM 49 CA GLY 83 -14.653 40.095 67.108 1.00 24.73 C ATOM 50 C GLY 83 -13.291 39.680 66.624 1.00 24.73 C ATOM 51 O GLY 83 -12.307 40.379 66.857 1.00 24.73 O ATOM 52 N LYS 84 -13.194 38.525 65.933 1.00104.70 N ATOM 53 CA LYS 84 -11.936 38.044 65.421 1.00104.70 C ATOM 54 CB LYS 84 -12.039 36.601 64.890 1.00104.70 C ATOM 55 CG LYS 84 -10.737 36.013 64.342 1.00104.70 C ATOM 56 CD LYS 84 -10.857 34.534 63.963 1.00104.70 C ATOM 57 CE LYS 84 -10.453 33.567 65.075 1.00104.70 C ATOM 58 NZ LYS 84 -8.990 33.635 65.285 1.00104.70 N ATOM 59 C LYS 84 -11.518 38.934 64.283 1.00104.70 C ATOM 60 O LYS 84 -12.348 39.423 63.517 1.00104.70 O ATOM 61 N SER 85 -10.194 39.169 64.146 1.00 46.76 N ATOM 62 CA SER 85 -9.708 40.036 63.107 1.00 46.76 C ATOM 63 CB SER 85 -8.761 41.138 63.610 1.00 46.76 C ATOM 64 OG SER 85 -9.460 42.035 64.460 1.00 46.76 O ATOM 65 C SER 85 -8.937 39.209 62.128 1.00 46.76 C ATOM 66 O SER 85 -8.374 38.173 62.482 1.00 46.76 O ATOM 67 N PHE 86 -8.904 39.662 60.853 1.00152.34 N ATOM 68 CA PHE 86 -8.240 38.922 59.814 1.00152.34 C ATOM 69 CB PHE 86 -9.211 38.229 58.838 1.00152.34 C ATOM 70 CG PHE 86 -9.839 37.087 59.559 1.00152.34 C ATOM 71 CD1 PHE 86 -10.959 37.277 60.335 1.00152.34 C ATOM 72 CD2 PHE 86 -9.299 35.825 59.473 1.00152.34 C ATOM 73 CE1 PHE 86 -11.531 36.218 61.001 1.00152.34 C ATOM 74 CE2 PHE 86 -9.869 34.764 60.137 1.00152.34 C ATOM 75 CZ PHE 86 -10.989 34.960 60.907 1.00152.34 C ATOM 76 C PHE 86 -7.382 39.820 58.984 1.00152.34 C ATOM 77 O PHE 86 -7.584 41.031 58.906 1.00152.34 O ATOM 78 N SER 87 -6.368 39.204 58.348 1.00 34.53 N ATOM 79 CA SER 87 -5.451 39.889 57.492 1.00 34.53 C ATOM 80 CB SER 87 -4.312 38.974 57.009 1.00 34.53 C ATOM 81 OG SER 87 -4.841 37.914 56.226 1.00 34.53 O ATOM 82 C SER 87 -6.180 40.386 56.277 1.00 34.53 C ATOM 83 O SER 87 -5.943 41.511 55.841 1.00 34.53 O ATOM 84 N GLN 88 -7.093 39.578 55.689 1.00 52.27 N ATOM 85 CA GLN 88 -7.726 40.046 54.483 1.00 52.27 C ATOM 86 CB GLN 88 -7.264 39.352 53.186 1.00 52.27 C ATOM 87 CG GLN 88 -5.861 39.750 52.720 1.00 52.27 C ATOM 88 CD GLN 88 -5.692 39.234 51.298 1.00 52.27 C ATOM 89 OE1 GLN 88 -6.570 38.554 50.767 1.00 52.27 O ATOM 90 NE2 GLN 88 -4.539 39.571 50.660 1.00 52.27 N ATOM 91 C GLN 88 -9.212 39.880 54.534 1.00 52.27 C ATOM 92 O GLN 88 -9.759 39.106 55.318 1.00 52.27 O ATOM 93 N LYS 89 -9.891 40.637 53.646 1.00 71.20 N ATOM 94 CA LYS 89 -11.318 40.650 53.508 1.00 71.20 C ATOM 95 CB LYS 89 -11.803 41.621 52.415 1.00 71.20 C ATOM 96 CG LYS 89 -13.318 41.599 52.206 1.00 71.20 C ATOM 97 CD LYS 89 -13.807 42.613 51.168 1.00 71.20 C ATOM 98 CE LYS 89 -14.026 44.019 51.729 1.00 71.20 C ATOM 99 NZ LYS 89 -14.474 44.931 50.652 1.00 71.20 N ATOM 100 C LYS 89 -11.812 39.295 53.097 1.00 71.20 C ATOM 101 O LYS 89 -12.820 38.832 53.626 1.00 71.20 O ATOM 102 N PRO 90 -11.177 38.628 52.169 1.00121.75 N ATOM 103 CA PRO 90 -11.707 37.363 51.742 1.00121.75 C ATOM 104 CD PRO 90 -10.404 39.272 51.119 1.00121.75 C ATOM 105 CB PRO 90 -10.922 36.974 50.492 1.00121.75 C ATOM 106 CG PRO 90 -10.499 38.331 49.903 1.00121.75 C ATOM 107 C PRO 90 -11.684 36.329 52.813 1.00121.75 C ATOM 108 O PRO 90 -12.583 35.490 52.843 1.00121.75 O ATOM 109 N LYS 91 -10.656 36.354 53.681 1.00 86.89 N ATOM 110 CA LYS 91 -10.549 35.384 54.728 1.00 86.89 C ATOM 111 CB LYS 91 -9.207 35.451 55.478 1.00 86.89 C ATOM 112 CG LYS 91 -8.021 35.068 54.591 1.00 86.89 C ATOM 113 CD LYS 91 -8.167 33.672 53.977 1.00 86.89 C ATOM 114 CE LYS 91 -7.123 33.324 52.914 1.00 86.89 C ATOM 115 NZ LYS 91 -7.461 32.021 52.295 1.00 86.89 N ATOM 116 C LYS 91 -11.655 35.611 55.706 1.00 86.89 C ATOM 117 O LYS 91 -12.234 34.663 56.235 1.00 86.89 O ATOM 118 N LEU 92 -11.975 36.893 55.966 1.00103.67 N ATOM 119 CA LEU 92 -12.995 37.239 56.911 1.00103.67 C ATOM 120 CB LEU 92 -13.116 38.768 57.082 1.00103.67 C ATOM 121 CG LEU 92 -14.090 39.248 58.179 1.00103.67 C ATOM 122 CD1 LEU 92 -15.557 38.949 57.831 1.00103.67 C ATOM 123 CD2 LEU 92 -13.676 38.711 59.556 1.00103.67 C ATOM 124 C LEU 92 -14.297 36.702 56.397 1.00103.67 C ATOM 125 O LEU 92 -15.086 36.131 57.148 1.00103.67 O ATOM 126 N ASP 93 -14.532 36.840 55.077 1.00 32.16 N ATOM 127 CA ASP 93 -15.771 36.410 54.492 1.00 32.16 C ATOM 128 CB ASP 93 -15.854 36.681 52.978 1.00 32.16 C ATOM 129 CG ASP 93 -15.967 38.185 52.753 1.00 32.16 C ATOM 130 OD1 ASP 93 -15.930 38.949 53.755 1.00 32.16 O ATOM 131 OD2 ASP 93 -16.095 38.586 51.566 1.00 32.16 O ATOM 132 C ASP 93 -15.921 34.933 54.692 1.00 32.16 C ATOM 133 O ASP 93 -17.012 34.451 54.989 1.00 32.16 O ATOM 134 N VAL 94 -14.828 34.166 54.533 1.00 27.39 N ATOM 135 CA VAL 94 -14.894 32.739 54.687 1.00 27.39 C ATOM 136 CB VAL 94 -13.580 32.068 54.404 1.00 27.39 C ATOM 137 CG1 VAL 94 -13.743 30.556 54.638 1.00 27.39 C ATOM 138 CG2 VAL 94 -13.126 32.450 52.983 1.00 27.39 C ATOM 139 C VAL 94 -15.251 32.433 56.108 1.00 27.39 C ATOM 140 O VAL 94 -16.046 31.536 56.384 1.00 27.39 O ATOM 141 N HIS 95 -14.658 33.195 57.045 1.00 58.64 N ATOM 142 CA HIS 95 -14.838 33.018 58.457 1.00 58.64 C ATOM 143 ND1 HIS 95 -13.760 32.950 61.553 1.00 58.64 N ATOM 144 CG HIS 95 -14.251 33.939 60.732 1.00 58.64 C ATOM 145 CB HIS 95 -14.001 34.022 59.261 1.00 58.64 C ATOM 146 NE2 HIS 95 -14.951 34.315 62.845 1.00 58.64 N ATOM 147 CD2 HIS 95 -14.976 34.765 61.537 1.00 58.64 C ATOM 148 CE1 HIS 95 -14.209 33.224 62.805 1.00 58.64 C ATOM 149 C HIS 95 -16.267 33.240 58.841 1.00 58.64 C ATOM 150 O HIS 95 -16.826 32.481 59.631 1.00 58.64 O ATOM 151 N ILE 96 -16.899 34.284 58.279 1.00 86.38 N ATOM 152 CA ILE 96 -18.238 34.646 58.649 1.00 86.38 C ATOM 153 CB ILE 96 -18.714 35.904 57.981 1.00 86.38 C ATOM 154 CG1 ILE 96 -19.924 36.489 58.725 1.00 86.38 C ATOM 155 CG2 ILE 96 -18.990 35.595 56.503 1.00 86.38 C ATOM 156 CD1 ILE 96 -20.202 37.944 58.357 1.00 86.38 C ATOM 157 C ILE 96 -19.163 33.522 58.314 1.00 86.38 C ATOM 158 O ILE 96 -20.128 33.262 59.031 1.00 86.38 O ATOM 159 N ARG 97 -18.880 32.821 57.205 1.00 76.11 N ATOM 160 CA ARG 97 -19.701 31.742 56.750 1.00 76.11 C ATOM 161 CB ARG 97 -19.174 31.091 55.460 1.00 76.11 C ATOM 162 CG ARG 97 -19.306 32.001 54.236 1.00 76.11 C ATOM 163 CD ARG 97 -18.916 31.334 52.917 1.00 76.11 C ATOM 164 NE ARG 97 -17.438 31.167 52.904 1.00 76.11 N ATOM 165 CZ ARG 97 -16.873 30.107 52.258 1.00 76.11 C ATOM 166 NH1 ARG 97 -17.659 29.163 51.663 1.00 76.11 N ATOM 167 NH2 ARG 97 -15.516 29.979 52.207 1.00 76.11 N ATOM 168 C ARG 97 -19.747 30.700 57.818 1.00 76.11 C ATOM 169 O ARG 97 -20.749 30.006 57.948 1.00 76.11 O ATOM 170 N ASP 98 -18.664 30.548 58.602 1.00 41.30 N ATOM 171 CA ASP 98 -18.633 29.545 59.629 1.00 41.30 C ATOM 172 CB ASP 98 -17.329 29.580 60.443 1.00 41.30 C ATOM 173 CG ASP 98 -16.180 29.147 59.549 1.00 41.30 C ATOM 174 OD1 ASP 98 -16.410 28.278 58.666 1.00 41.30 O ATOM 175 OD2 ASP 98 -15.055 29.683 59.737 1.00 41.30 O ATOM 176 C ASP 98 -19.747 29.790 60.604 1.00 41.30 C ATOM 177 O ASP 98 -20.467 28.859 60.961 1.00 41.30 O ATOM 178 N HIS 99 -19.940 31.045 61.057 1.00 47.27 N ATOM 179 CA HIS 99 -20.947 31.283 62.055 1.00 47.27 C ATOM 180 ND1 HIS 99 -19.247 32.415 64.393 1.00 47.27 N ATOM 181 CG HIS 99 -19.686 33.059 63.259 1.00 47.27 C ATOM 182 CB HIS 99 -20.971 32.732 62.562 1.00 47.27 C ATOM 183 NE2 HIS 99 -17.688 33.911 63.871 1.00 47.27 N ATOM 184 CD2 HIS 99 -18.723 33.971 62.954 1.00 47.27 C ATOM 185 CE1 HIS 99 -18.047 32.962 64.716 1.00 47.27 C ATOM 186 C HIS 99 -22.290 30.942 61.501 1.00 47.27 C ATOM 187 O HIS 99 -23.083 30.263 62.150 1.00 47.27 O ATOM 188 N THR 100 -22.567 31.381 60.265 1.00100.65 N ATOM 189 CA THR 100 -23.827 31.111 59.644 1.00100.65 C ATOM 190 CB THR 100 -23.946 31.769 58.302 1.00100.65 C ATOM 191 OG1 THR 100 -23.751 33.172 58.419 1.00100.65 O ATOM 192 CG2 THR 100 -25.354 31.484 57.755 1.00100.65 C ATOM 193 C THR 100 -23.911 29.627 59.444 1.00100.65 C ATOM 194 O THR 100 -24.989 29.035 59.465 1.00100.65 O ATOM 195 N ARG 101 -22.737 28.994 59.282 1.00153.36 N ATOM 196 CA ARG 101 -22.577 27.618 58.913 1.00153.36 C ATOM 197 CB ARG 101 -23.118 26.564 59.907 1.00153.36 C ATOM 198 CG ARG 101 -22.881 25.129 59.411 1.00153.36 C ATOM 199 CD ARG 101 -22.870 24.029 60.478 1.00153.36 C ATOM 200 NE ARG 101 -23.830 24.397 61.554 1.00153.36 N ATOM 201 CZ ARG 101 -23.351 25.015 62.671 1.00153.36 C ATOM 202 NH1 ARG 101 -22.014 25.268 62.775 1.00153.36 N ATOM 203 NH2 ARG 101 -24.197 25.363 63.684 1.00153.36 N ATOM 204 C ARG 101 -23.197 27.441 57.572 1.00153.36 C ATOM 205 O ARG 101 -23.988 26.531 57.335 1.00153.36 O ATOM 206 N GLU 102 -22.845 28.362 56.654 1.00 29.92 N ATOM 207 CA GLU 102 -23.291 28.285 55.298 1.00 29.92 C ATOM 208 CB GLU 102 -22.960 29.536 54.462 1.00 29.92 C ATOM 209 CG GLU 102 -23.739 30.791 54.852 1.00 29.92 C ATOM 210 CD GLU 102 -23.217 31.927 53.987 1.00 29.92 C ATOM 211 OE1 GLU 102 -22.134 31.747 53.366 1.00 29.92 O ATOM 212 OE2 GLU 102 -23.890 32.991 53.939 1.00 29.92 O ATOM 213 C GLU 102 -22.484 27.150 54.683 1.00 29.92 C ATOM 214 O GLU 102 -21.229 27.262 54.701 1.00 29.92 O ATOM 215 OXT GLU 102 -23.098 26.171 54.177 1.00 29.92 O